1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}azepan-2-one

• ChemBase编号: 555221
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)CCN2C(=O)CCCCC2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCN1CCCCCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-22(27)12-15-24(17-19(22)16-18-8-4-2-5-9-18)21(26)11-14-23-13-7-3-6-10-20(23)25/h2,4-5,8-9,19,27H,3,6-7,10-17H2,1H3/t19-,22+/m0/s1
• InChIKey: XYQBBCXZMZDEPE-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}azepan-2-one
• IUPAC传统名: 1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}azepan-2-one
• 别名: 1-{3-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}azepan-2-one

理论计算性质

JChem

• Acid pKa: 14.696482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5449418
• LogD (pH = 7.4): 1.5449421
• Log P: 1.5449421
• 摩尔折射率: 106.2311 cm^3
• 极化性: 41.37154 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.18
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5